Information card for entry 7157443

Structure parameters

• Formula: C24 H18 N2 O2 S
• Calculated formula: C24 H18 N2 O2 S
• SMILES: S1C(=Nc2c(/C1=C/C(=O)c1cc(ccc1)C)cccc2)NC(=O)c1ccccc1
• Title of publication: Experimental results and computational insight into sequential reactions of β-(2-aminophenyl)-α,β-ynones with aryl isocyanates/benzoyl isothiocyanate.
• Authors of publication: Arcadi, Antonio; Aschi, Massimiliano; Chiarini, Marco; Marinelli, Fabio; Marsicano, Vincenzo; Portalone, Gustavo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 3177 - 3189
• a: 6.576 ± 0.0004 Å
• b: 16.9049 ± 0.001 Å
• c: 17.5937 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1955.83 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.710689 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No